ACCESSION: MSBNK-Eawag-EQ329104
RECORD_TITLE: Linezolid; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3291
CH$NAME: Linezolid
CH$NAME: N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H20FN3O4
CH$EXACT_MASS: 337.14378
CH$SMILES: CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
CH$LINK: CAS
165800-03-3
CH$LINK: KEGG
D00947
CH$LINK: PUBCHEM
CID:441401
CH$LINK: INCHIKEY
TYZROVQLWOKYKF-ZDUSSCGKSA-N
CH$LINK: CHEMSPIDER
390139
CH$LINK: COMPTOX
DTXSID5046489
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 338.1509
MS$FOCUSED_ION: PRECURSOR_M/Z 338.1511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0292-0900000000-99847141a31b0134dcfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.44
60.0444 C2H6NO+ 1 60.0444 -0.34
68.0495 C4H6N+ 1 68.0495 -0.23
70.0651 C4H8N+ 1 70.0651 -0.65
72.0443 C3H6NO+ 1 72.0444 -0.56
74.06 C3H8NO+ 1 74.06 0
83.029 C5H4F+ 1 83.0292 -1.26
84.0443 C4H6NO+ 1 84.0444 -0.95
85.0521 C4H7NO+ 1 85.0522 -1.36
86.06 C4H8NO+ 1 86.06 -0.58
91.0544 C7H7+ 2 91.0542 1.46
92.0498 C6H6N+ 1 92.0495 3.85
97.0447 C6H6F+ 1 97.0448 -0.77
98.06 C5H8NO+ 1 98.06 -0.82
103.0541 C8H7+ 2 103.0542 -1.52
104.0495 C7H6N+ 1 104.0495 0.33
105.0446 C6H5N2+ 1 105.0447 -1.66
106.065 C7H8N+ 1 106.0651 -1.18
107.0288 C7H4F+ 1 107.0292 -2.94
109.0447 C7H6F+ 1 109.0448 -1.05
110.04 C6H5FN+ 1 110.0401 -0.76
110.0526 C7H7F+ 1 110.0526 -0.54
111.0478 C6H6FN+ 1 111.0479 -0.62
112.0557 C6H7FN+ 1 112.0557 -0.21
115.0541 C4H6FN3+ 2 115.054 0.55
116.0495 C8H6N+ 1 116.0495 -0.13
116.0703 C5H10NO2+ 1 116.0706 -2.89
117.0571 C8H7N+ 1 117.0573 -1.46
118.065 C8H8N+ 1 118.0651 -1.06
122.0399 C7H5FN+ 1 122.0401 -1.26
122.0527 C8H7F+ 1 122.0526 0.9
123.0356 C6H4FN2+ 1 123.0353 2.01
123.0478 C7H6FN+ 1 123.0479 -0.32
123.0603 C8H8F+ 1 123.0605 -0.85
124.0556 C7H7FN+ 1 124.0557 -0.43
125.0509 C6H6FN2+ 1 125.051 -0.34
125.0633 C7H8FN+ 1 125.0635 -1.43
126.0587 C6H7FN2+ 1 126.0588 -0.78
126.0713 C7H9FN+ 1 126.0714 -0.51
128.0494 C9H6N+ 1 128.0495 -0.98
129.0574 C9H7N+ 1 129.0573 0.85
130.0651 C9H8N+ 1 130.0651 -0.58
131.0603 C8H7N2+ 1 131.0604 -0.34
131.0732 C9H9N+ 1 131.073 1.75
132.0683 C8H8N2+ 1 132.0682 1.06
132.0807 C9H10N+ 1 132.0808 -0.42
133.0449 C9H6F+ 1 133.0448 0.72
133.076 C8H9N2+ 1 133.076 -0.34
134.0401 C8H5FN+ 1 134.0401 0.05
134.0601 C8H8NO+ 1 134.06 0.67
135.0478 C8H6FN+ 1 135.0479 -0.81
136.0556 C8H7FN+ 1 136.0557 -0.47
137.051 C7H6FN2+ 1 137.051 0.05
137.0634 C8H8FN+ 1 137.0635 -0.72
138.0587 C7H7FN2+ 1 138.0588 -0.56
138.0713 C8H9FN+ 1 138.0714 -0.46
139.0664 C7H8FN2+ 1 139.0666 -1.24
140.0494 C10H6N+ 1 140.0495 -0.47
140.0741 C7H9FN2+ 1 140.0744 -2.2
142.0528 C9H6N2+ 1 142.0525 1.97
142.0652 C10H8N+ 1 142.0651 0.45
143.0604 C9H7N2+ 1 143.0604 0.25
143.073 C10H9N+ 1 143.073 0.2
144.0554 C8H6N3+ 1 144.0556 -1.41
144.0808 C10H10N+ 1 144.0808 0.1
145.0761 C9H9N2+ 1 145.076 0.38
146.0399 C9H5FN+ 1 146.0401 -0.98
146.0529 C10H7F+ 1 146.0526 2.05
147.0481 C9H6FN+ 1 147.0479 1.84
147.0602 C10H8F+ 1 147.0605 -2.01
147.0916 C9H11N2+ 1 147.0917 -0.17
148.0556 C9H7FN+ 1 148.0557 -0.43
149.051 C8H6FN2+ 1 149.051 0.12
149.0635 C9H8FN+ 1 149.0635 -0.19
150.0588 C8H7FN2+ 1 150.0588 -0.12
150.0713 C9H9FN+ 1 150.0714 -0.49
151.0666 C8H8FN2+ 1 151.0666 -0.35
152.0744 C8H9FN2+ 1 152.0744 -0.45
153.0822 C8H10FN2+ 1 153.0823 -0.41
154.0651 C11H8N+ 1 154.0651 -0.3
154.09 C8H11FN2+ 1 154.0901 -0.18
155.0602 C10H7N2+ 1 155.0604 -1.38
156.0681 C10H8N2+ 1 156.0682 -0.38
156.0808 C11H10N+ 1 156.0808 -0.1
157.0761 C10H9N2+ 1 157.076 0.22
158.0839 C10H10N2+ 1 158.0838 0.06
158.0968 C11H12N+ 2 158.0964 2.62
159.0916 C10H11N2+ 1 159.0917 -0.47
160.0434 C9H5FN2+ 1 160.0431 1.95
161.0511 C9H6FN2+ 1 161.051 0.85
161.0633 C10H8FN+ 1 161.0635 -1.17
162.0713 C10H9FN+ 1 162.0714 -0.46
163.0665 C9H8FN2+ 1 163.0666 -0.57
163.0789 C10H10FN+ 1 163.0792 -1.65
164.0505 C9H7FNO+ 1 164.0506 -0.78
164.0743 C9H9FN2+ 1 164.0744 -0.6
164.0868 C10H11FN+ 1 164.087 -1.43
165.0822 C9H10FN2+ 1 165.0823 -0.44
166.0899 C9H11FN2+ 1 166.0901 -0.95
167.0978 C9H12FN2+ 1 167.0979 -0.86
168.0686 C11H8N2+ 2 168.0682 2.2
168.0808 C12H10N+ 1 168.0808 0.26
169.0759 C11H9N2+ 1 169.076 -0.56
170.0837 C11H10N2+ 1 170.0838 -0.82
170.0961 C12H12N+ 1 170.0964 -1.74
171.0916 C11H11N2+ 1 171.0917 -0.61
172.0556 C11H7FN+ 1 172.0557 -0.78
173.0634 C11H8FN+ 1 173.0635 -0.86
173.1074 C11H13N2+ 1 173.1073 0.49
174.0587 C10H7FN2+ 1 174.0588 -0.45
174.0713 C11H9FN+ 1 174.0714 -0.48
175.0666 C10H8FN2+ 1 175.0666 -0.07
175.0792 C11H10FN+ 1 175.0792 -0.11
175.0864 C10H11N2O+ 1 175.0866 -0.91
176.0745 C10H9FN2+ 1 176.0744 0.13
176.0869 C11H11FN+ 1 176.087 -0.7
177.0457 C9H6FN2O+ 1 177.0459 -0.89
177.0822 C10H10FN2+ 1 177.0823 -0.41
178.0901 C10H11FN2+ 1 178.0901 0.24
179.0614 C9H8FN2O+ 1 179.0615 -0.54
179.0978 C10H12FN2+ 1 179.0979 -0.63
180.0815 C10H11FNO+ 2 180.0819 -2.27
180.0931 C9H11FN3+ 2 180.0932 -0.34
181.0776 C9H10FN2O+ 1 181.0772 2.33
181.0896 C10H12FNO+ 1 181.0897 -0.9
182.0835 C12H10N2+ 1 182.0838 -1.87
183.0563 C8H8FN2O2+ 1 183.0564 -0.94
183.0917 C12H11N2+ 1 183.0917 0.08
184.0996 C12H12N2+ 1 184.0995 0.49
185.1075 C12H13N2+ 1 185.1073 0.68
187.0665 C11H8FN2+ 1 187.0666 -0.34
188.0744 C11H9FN2+ 1 188.0744 0.06
188.0873 C12H11FN+ 1 188.087 1.41
189.0822 C11H10FN2+ 1 189.0823 -0.28
190.09 C11H11FN2+ 1 190.0901 -0.25
190.1025 C12H13FN+ 1 190.1027 -0.76
191.0978 C11H12FN2+ 1 191.0979 -0.54
192.0819 C11H11FNO+ 1 192.0819 -0.2
192.1054 C11H13FN2+ 1 192.1057 -1.6
194.0848 C10H11FN2O+ 2 194.085 -1.04
195.0927 C10H12FN2O+ 1 195.0928 -0.71
196.0641 C9H9FN2O2+ 1 196.0643 -0.75
196.1005 C10H13FN2O+ 2 196.1006 -0.88
197.0719 C9H10FN2O2+ 1 197.0721 -0.67
197.108 C10H14FN2O+ 2 197.1085 -2.17
201.082 C12H10FN2+ 1 201.0823 -1.11
202.0899 C12H11FN2+ 1 202.0901 -1.08
203.0978 C12H12FN2+ 1 203.0979 -0.61
203.1178 C12H15N2O+ 1 203.1179 -0.44
204.1061 C12H13FN2+ 1 204.1057 1.63
205.0773 C11H10FN2O+ 1 205.0772 0.55
205.1136 C12H14FN2+ 1 205.1136 0.13
206.0854 C11H11FN2O+ 1 206.085 1.83
206.1087 C11H13FN3+ 2 206.1088 -0.5
207.0929 C11H12FN2O+ 1 207.0928 0.2
208.1133 C12H15FNO+ 1 208.1132 0.44
208.1246 C16H16+ 2 208.1247 -0.25
209.1084 C11H14FN2O+ 1 209.1085 -0.13
210.1116 C11H16NO3+ 1 210.1125 -4.23
215.1179 C13H15N2O+ 1 215.1179 0.19
217.1135 C13H14FN2+ 1 217.1136 -0.34
221.1085 C12H14FN2O+ 1 221.1085 0.24
222.1035 C11H13FN3O+ 3 222.1037 -0.84
222.1157 C15H14N2+ 2 222.1151 2.7
223.0872 C11H12FN2O2+ 2 223.0877 -2.3
223.1242 C12H16FN2O+ 1 223.1241 0.23
233.1086 C13H14FN2O+ 1 233.1085 0.44
235.124 C13H16FN2O+ 2 235.1241 -0.71
238.0984 C11H13FN3O2+ 3 238.0986 -1.01
239.1192 C12H16FN2O2+ 1 239.119 0.87
241.0983 C11H14FN2O3+ 2 241.0983 0.01
244.1441 C14H18N3O+ 1 244.1444 -1.39
246.1235 C13H16N3O2+ 1 246.1237 -0.7
249.1273 C13H16FN3O+ 2 249.1272 0.35
250.0986 C12H13FN3O2+ 2 250.0986 -0.13
251.1062 C12H14FN3O2+ 2 251.1065 -1.06
252.1142 C12H15FN3O2+ 2 252.1143 -0.48
278.1298 C14H17FN3O2+ 1 278.1299 -0.33
296.1405 C14H19FN3O3+ 2 296.1405 -0.12
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
56.0495 19949692 309
60.0444 1685753.2 26
68.0495 164604.9 2
70.0651 224237.1 3
72.0443 1181877.2 18
74.06 690556 10
83.029 193891.7 3
84.0443 1808601.9 28
85.0521 1892627.4 29
86.06 590846 9
91.0544 191364.2 2
92.0498 167217.4 2
97.0447 238024.8 3
98.06 1387077.9 21
103.0541 239336.5 3
104.0495 1070444.8 16
105.0446 192175.2 2
106.065 354743.8 5
107.0288 156230.2 2
109.0447 1457275.4 22
110.04 294815.8 4
110.0526 278379.5 4
111.0478 1823600.6 28
112.0557 282326.8 4
115.0541 2083324.6 32
116.0495 1215489.2 18
116.0703 263294.5 4
117.0571 1828169.2 28
118.065 1286065.9 19
122.0399 1783257.4 27
122.0527 147689.1 2
123.0356 195666.9 3
123.0478 2102655.5 32
123.0603 230740.5 3
124.0556 6525611.5 101
125.0509 2828036 43
125.0633 308685.8 4
126.0587 669852.2 10
126.0713 724375.9 11
128.0494 234817.6 3
129.0574 194780.1 3
130.0651 2462838.8 38
131.0603 2997311.2 46
131.0732 187637.2 2
132.0683 294566.1 4
132.0807 234795 3
133.0449 217976.9 3
133.076 1540990.9 23
134.0401 193818.8 3
134.0601 1783386.9 27
135.0478 26286500 407
136.0556 11891971 184
137.051 4820738 74
137.0634 12405821 192
138.0587 1733208.5 26
138.0713 3064857 47
139.0664 3511064.2 54
140.0494 154617.4 2
140.0741 276900.9 4
142.0528 277047.2 4
142.0652 4850727.5 75
143.0604 2304583.2 35
143.073 624777.8 9
144.0554 167266.5 2
144.0808 1928716.6 29
145.0761 1094626.5 16
146.0399 1534075.8 23
146.0529 193864.1 3
147.0481 228194.5 3
147.0602 254099.1 3
147.0916 903262.2 14
148.0556 64452748 999
149.051 13610129 210
149.0635 20500112 317
150.0588 4460740 69
150.0713 9890471 153
151.0666 22825920 353
152.0744 10273582 159
153.0822 13544502 209
154.0651 1807559.1 28
154.09 808784 12
155.0602 380178.4 5
156.0681 3600587.8 55
156.0808 219680.1 3
157.0761 2712703.2 42
158.0839 604530.6 9
158.0968 203364.1 3
159.0916 1925017.5 29
160.0434 209508.7 3
161.0511 1366144.9 21
161.0633 2859985.2 44
162.0713 22286382 345
163.0665 39410540 610
163.0789 2770529.2 42
164.0505 1087223.6 16
164.0743 3458310.5 53
164.0868 1435108.9 22
165.0822 29227638 453
166.0899 1256321.2 19
167.0978 2980439.5 46
168.0686 1018094.8 15
168.0808 274117.1 4
169.0759 24771072 383
170.0837 2312095 35
170.0961 203122.8 3
171.0916 6668406 103
172.0556 6140395 95
173.0634 954222.1 14
173.1074 363663.7 5
174.0587 24330740 377
174.0713 2149519.2 33
175.0666 4164977.5 64
175.0792 603785.3 9
175.0864 224759.6 3
176.0745 5472325 84
176.0869 796061.4 12
177.0457 1742469.6 27
177.0822 14181051 219
178.0901 2245698.5 34
179.0614 3237337.8 50
179.0978 9778063 151
180.0815 1569619.8 24
180.0931 1508045.1 23
181.0776 2431364.8 37
181.0896 8272540 128
182.0835 622565.8 9
183.0563 364720.6 5
183.0917 749285.4 11
184.0996 252307.3 3
185.1075 3007234.5 46
187.0665 7611057 117
188.0744 1974376.1 30
188.0873 313899.2 4
189.0822 19331168 299
190.09 6910703 107
190.1025 443826.5 6
191.0978 30296660 469
192.0819 607959.6 9
192.1054 1112086.5 17
194.0848 580540.9 8
195.0927 27256384 422
196.0641 1175239 18
196.1005 8702064 134
197.0719 4751314.5 73
197.108 4077085.8 63
201.082 899757.1 13
202.0899 577893.6 8
203.0978 751047.4 11
203.1178 732160.2 11
204.1061 194758.1 3
205.0773 1378103.8 21
205.1136 757814 11
206.0854 218070.1 3
206.1087 191239 2
207.0929 733006.5 11
208.1133 254600.4 3
208.1246 196836.4 3
209.1084 9854294 152
210.1116 617139 9
215.1179 7056174 109
217.1135 2845925.8 44
221.1085 2169045 33
222.1035 1065839.9 16
222.1157 296030.3 4
223.0872 1501044 23
223.1242 2013051.1 31
233.1086 317926.9 4
235.124 7339129 113
238.0984 2223640 34
239.1192 366918.3 5
241.0983 3434111.5 53
244.1441 336381.4 5
246.1235 626261.6 9
249.1273 941950.9 14
250.0986 792537.5 12
251.1062 1505199.2 23
252.1142 4286691.5 66
278.1298 888072.6 13
296.1405 2597038.8 40
//
